MMsINC Database Search


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MMsINC code: MMs02130815

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(C)c1c2nc(cc(c2ccc1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H13NO3/c1-21-15-9-5-8-12-13(17(19)20)10-14(18-16(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3987 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.38838	SlogP: 3.6086	Reactive groups: 0

Topological Properties
Globularity: 0.00470208	Sterimol/B1: 2.37264	Sterimol/B2: 2.37737	Sterimol/B3: 2.52385
Sterimol/B4: 10.0009	Sterimol/L: 13.8429

Surface and Volume Properties
Accessible surface: 506.348	Positive charged surface: 294.869	Negative charged surface: 200.408	Volume: 263.5
Hydrophobic surface: 391.617	Hydrophilic surface: 114.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02130816
MAYBRIDGE-ZINC00094586